MMsINC Database Search


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MMsINC code: MMs00134650

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

OC(=O)c1ccc(NCc2nc3c(n2CC)cccc3)cc1

InChI:

InChI=1/C17H17N3O2/c1-2-20-15-6-4-3-5-14(15)19-16(20)11-18-13-9-7-12(8-10-13)17(21)22/h3-10,18H,2,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4433 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.39138	SlogP: 3.8993	Reactive groups: 0

Topological Properties
Globularity: 0.0676552	Sterimol/B1: 2.51133	Sterimol/B2: 3.49612	Sterimol/B3: 3.77573
Sterimol/B4: 7.19203	Sterimol/L: 17.6418

Surface and Volume Properties
Accessible surface: 543.497	Positive charged surface: 322.338	Negative charged surface: 221.159	Volume: 285.5
Hydrophobic surface: 382.216	Hydrophilic surface: 161.281

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00134651
ASINEX-ZINC00432061